GENERAL INFO

Title: 000158868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1951.98458215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7052 1.4632 2.0365 6.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3338 -107.6600 -107.1015 3.8861 -8.9113 0.2088

JOB |

Energies

Energy Value Units
SCF Done: -1951.98456105 Eh
Zero-point correction 0.142871 Eh
Thermal correction to Energy 0.157163 Eh
Thermal correction to Enthalpy 0.158107 Eh
Thermal correction to Gibbs Free Energy 0.100816 Eh
Sum of electronic and zero-point Energies -1951.841690 Eh
Sum of electronic and thermal Energies -1951.827399 Eh
Sum of electronic and thermal Enthalpies -1951.826454 Eh
Sum of electronic and thermal Free Energies -1951.883745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0127 -0.4750 -1.5683 6.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5595 -105.8212 -108.1489 -1.3042 -9.9300 2.2861

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